Molecule

ID:17178

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-6-7(8(12)13)14-9-10-4-2-3-5-11(6)9/h2-5H2,1H3,(H,12,13)
InChIKey
AJFPZHGKCBBUGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2=NCCCCn2c1C
Isomeric Smiles
n12c(=NCCCC2)sc(c1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.361403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.90800357
LogD (pH = 7.4)
-1.6042134
Log P
-0.89238495
Molar Refractivity
57.752
Polarizability
21.127533
Polar Surface Area
52.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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